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| SMILES: | O=C1NC(=NC=2NCC(CC1=2)CCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-])N |
| InChI: | InChI=1/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/p-2/t12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=20.1205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.444 g/mol | logS: -3.93918 | SlogP: -2.73683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0293166 | Sterimol/B1: 2.2787 | Sterimol/B2: 2.72091 | Sterimol/B3: 5.13062 | |||
| Sterimol/B4: 7.58001 | Sterimol/L: 22.1984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.595 | Positive charged surface: 437.754 | Negative charged surface: 290.841 | Volume: 397.5 | |||
| Hydrophobic surface: 308.979 | Hydrophilic surface: 419.616 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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